1-{2-[1-(cyclohexylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 457331
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1c(n(nc1CC(C)C)CC1CCCCC1)CCn1nnnc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1cnnn1)CC1CCCCC1)C
• InChI: InChI=1S/C16H27N7/c1-13(2)10-15-18-16(8-9-22-12-17-20-21-22)23(19-15)11-14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3
• InChIKey: WHSAPILIEGDHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(cyclohexylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-(cyclohexylmethyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(cyclohexylmethyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9727912
• LogD (pH = 7.4): 2.9731667
• Log P: 2.9731715
• 摩尔折射率: 114.397 cm^3
• 极化性: 33.823677 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.2
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7